3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid

C161H189F3N16O20S4 — CID 161004890

IUPAC3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(F)(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC5(CC(C(=O)O)C5)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4(C(=O)O)CC(F)(F)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4CC(C(=O)O)C4)cc3)nc2)cc1
InChIInChI=1S/C42H50N4O5S.C40H46F2N4O5S.C40H48N4O5S.C39H45FN4O5S/c1-5-6-7-8-9-20-51-33-16-14-29(15-17-33)32-24-43-37(44-25-32)30-12-10-28(11-13-30)21-34(45-38(47)35-18-19-36(52-35)41(2,3)4)39(48)46-26-42(27-46)22-31(23-42)40(49)50;1-5-6-7-8-9-20-51-30-16-14-27(15-17-30)29-22-43-34(44-23-29)28-12-10-26(11-13-28)21-31(35(47)46-39(37(49)50)24-40(41,42)25-39)45-36(48)32-18-19-33(52-32)38(2,3)4;1-5-6-7-8-9-20-49-32-16-14-27(15-17-32)30-24-41-36(42-25-30)28-12-10-26(11-13-28)21-33(37(45)43-31-22-29(23-31)39(47)48)44-38(46)34-18-19-35(50-34)40(2,3)4;1-5-6-7-8-9-20-49-30-16-14-27(15-17-30)29-22-41-34(42-23-29)28-12-10-26(11-13-28)21-31(36(46)44-24-39(40,25-44)37(47)48)43-35(45)32-18-19-33(50-32)38(2,3)4/h10-19,24-25,31,34H,5-9,20-23,26-27H2,1-4H3,(H,45,47)(H,49,50);10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,45,48)(H,46,47)(H,49,50);10-19,24-25,29,31,33H,5-9,20-23H2,1-4H3,(H,43,45)(H,44,46)(H,47,48);10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,43,45)(H,47,48)/t34-;31-;29?,31?,33-;31-/m0000/s1
InChIKeyTWJKAJABWXTPKQ-QSRWLRNNSA-N
MW2853.64 g/mol
LogP31.75
Rot. Bonds62

About 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid

3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid (PubChem CID 161004890) has the molecular formula C161H189F3N16O20S4 and a molecular weight of 2853.64 g/mol. Its IUPAC name is 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid.

Molecular Properties

Compound Name3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid
PubChem CID161004890
Molecular FormulaC161H189F3N16O20S4
Molecular Weight2853.64 g/mol
Exact Mass2851.31
IUPAC Name3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid
SMILESCCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(F)(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC5(CC(C(=O)O)C5)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4(C(=O)O)CC(F)(F)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4CC(C(=O)O)C4)cc3)nc2)cc1
InChIInChI=1S/C42H50N4O5S.C40H46F2N4O5S.C40H48N4O5S.C39H45FN4O5S/c1-5-6-7-8-9-20-51-33-16-14-29(15-17-33)32-24-43-37(44-25-32)30-12-10-28(11-13-30)21-34(45-38(47)35-18-19-36(52-35)41(2,3)4)39(48)46-26-42(27-46)22-31(23-42)40(49)50;1-5-6-7-8-9-20-51-30-16-14-27(15-17-30)29-22-43-34(44-23-29)28-12-10-26(11-13-28)21-31(35(47)46-39(37(49)50)24-40(41,42)25-39)45-36(48)32-18-19-33(52-32)38(2,3)4;1-5-6-7-8-9-20-49-32-16-14-27(15-17-32)30-24-41-36(42-25-30)28-12-10-26(11-13-28)21-33(37(45)43-31-22-29(23-31)39(47)48)44-38(46)34-18-19-35(50-34)40(2,3)4;1-5-6-7-8-9-20-49-30-16-14-27(15-17-30)29-22-41-34(42-23-29)28-12-10-26(11-13-28)21-31(36(46)44-24-39(40,25-44)37(47)48)43-35(45)32-18-19-33(50-32)38(2,3)4/h10-19,24-25,31,34H,5-9,20-23,26-27H2,1-4H3,(H,45,47)(H,49,50);10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,45,48)(H,46,47)(H,49,50);10-19,24-25,29,31,33H,5-9,20-23H2,1-4H3,(H,43,45)(H,44,46)(H,47,48);10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,43,45)(H,47,48)/t34-;31-;29?,31?,33-;31-/m0000/s1
InChIKeyTWJKAJABWXTPKQ-QSRWLRNNSA-N
XLogP31.75
TPSA504.46 Ų
H-Bond Donors10
H-Bond Acceptors28
Rotatable Bonds62
Heavy Atoms204
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002853.64
LogP ≤ 531.75
H-Bond Donors ≤ 510
H-Bond Acceptors ≤ 1028

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid?
The IUPAC name of 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid (CID 161004890) is 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid.
What is the SMILES notation for 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid?
The canonical SMILES for 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid is CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC(F)(C(=O)O)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)N4CC5(CC(C(=O)O)C5)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4(C(=O)O)CC(F)(F)C4)cc3)nc2)cc1.CCCCCCCOc1ccc(-c2cnc(-c3ccc(C[C@H](NC(=O)c4ccc(C(C)(C)C)s4)C(=O)NC4CC(C(=O)O)C4)cc3)nc2)cc1.
What is the InChIKey of 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid?
The InChIKey is TWJKAJABWXTPKQ-QSRWLRNNSA-N. The full InChI is InChI=1S/C42H50N4O5S.C40H46F2N4O5S.C40H48N4O5S.C39H45FN4O5S/c1-5-6-7-8-9-20-51-33-16-14-29(15-17-33)32-24-43-37(44-25-32)30-12-10-28(11-13-30)21-34(45-38(47)35-18-19-36(52-35)41(2,3)4)39(48)46-26-42(27-46)22-31(23-42)40(49)50;1-5-6-7-8-9-20-51-30-16-14-27(15-17-30)29-22-43-34(44-23-29)28-12-10-26(11-13-28)21-31(35(47)46-39(37(49)50)24-40(41,42)25-39)45-36(48)32-18-19-33(52-32)38(2,3)4;1-5-6-7-8-9-20-49-32-16-14-27(15-17-32)30-24-41-36(42-25-30)28-12-10-26(11-13-28)21-33(37(45)43-31-22-29(23-31)39(47)48)44-38(46)34-18-19-35(50-34)40(2,3)4;1-5-6-7-8-9-20-49-30-16-14-27(15-17-30)29-22-41-34(42-23-29)28-12-10-26(11-13-28)21-31(36(46)44-24-39(40,25-44)37(47)48)43-35(45)32-18-19-33(50-32)38(2,3)4/h10-19,24-25,31,34H,5-9,20-23,26-27H2,1-4H3,(H,45,47)(H,49,50);10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,45,48)(H,46,47)(H,49,50);10-19,24-25,29,31,33H,5-9,20-23H2,1-4H3,(H,43,45)(H,44,46)(H,47,48);10-19,22-23,31H,5-9,20-21,24-25H2,1-4H3,(H,43,45)(H,47,48)/t34-;31-;29?,31?,33-;31-/m0000/s1.
What are the key properties of 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid?
3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid has a molecular weight of 2853.64 g/mol, XLogP of 31.75, 62 rotatable bonds, 10 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]cyclobutane-1-carboxylic acid;1-[[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]amino]-3,3-difluorocyclobutane-1-carboxylic acid;2-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-2-azaspiro[3.3]heptane-6-carboxylic acid;1-[(2S)-2-[(5-tert-butylthiophene-2-carbonyl)amino]-3-[4-[5-(4-heptoxyphenyl)pyrimidin-2-yl]phenyl]propanoyl]-3-fluoroazetidine-3-carboxylic acid is sourced from PubChem (CID 161004890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).